Comparison of long-range corrected kernels and range-separated hybrids for excitons in solids

Abstract

The most accurate theoretical method to describe excitons is the solution of the Bethe-Salpeter equation in the GW approximation (GW-BSE). However, because of its computation cost, time-dependent density functional theory (TDDFT) is becoming the alternative approach to GW-BSE to describe excitons in solids. Nowadays, the most efficient strategy to describe optical spectra of solids in TDDFT is to use long-range corrected exchange-correlation kernels on top of GW or scissor-corrected energies. In recent years, a different strategy based on range-separated hybrid functionals started to be developed in the framework of time-dependent generalised Kohn-Sham density functional theory (TDGKSDFT). Here, we compare the performance of long-range corrected kernels with range-separated hybrid functionals for the description of excitons in solids. This comparison has the purpose to weight the pros and cons of using range-separated hybrid functionals, giving new perspectives for theoretical developments of these functionals. We illustrate the comparison for the case of Si and LiF, representative of solid state excitons.

arXiv comment25 pages, 11 figures

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